CID 10942482

1-(2-methylpyridin-3-yl)ethan-1-one

Structural Information

Molecular Formula
C8H9NO
SMILES
CC1=C(C=CC=N1)C(=O)C
InChI
InChI=1S/C8H9NO/c1-6-8(7(2)10)4-3-5-9-6/h3-5H,1-2H3
InChIKey
NNBYTRDSKTZTGA-UHFFFAOYSA-N
Compound name
1-(2-methylpyridin-3-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

313
Patents

135.06842 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 136.07570 124.9
[M+Na]+ 158.05764 133.8
[M-H]- 134.06114 127.7
[M+NH4]+ 153.10224 145.7
[M+K]+ 174.03158 132.5
[M+H-H2O]+ 118.06568 119.0
[M+HCOO]- 180.06662 148.0
[M+CH3COO]- 194.08227 174.0
[M+Na-2H]- 156.04309 132.0
[M]+ 135.06787 125.5
[M]- 135.06897 125.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe